3-({4-[2-(cyclopentyloxy)phenyl]-1H-1,2,3-triazol-1-yl}methyl)pyridine

• ChemBase ID: 862921
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c1(nnn(c1)Cc1cnccc1)c1c(OC2CCCC2)cccc1
• Canonical SMILES: C1CCC(C1)Oc1ccccc1c1nnn(c1)Cc1cccnc1
• InChI: InChI=1S/C19H20N4O/c1-2-8-16(7-1)24-19-10-4-3-9-17(19)18-14-23(22-21-18)13-15-6-5-11-20-12-15/h3-6,9-12,14,16H,1-2,7-8,13H2
• InChIKey: VYIJTSRNZADLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[2-(cyclopentyloxy)phenyl]-1H-1,2,3-triazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({4-[2-(cyclopentyloxy)phenyl]-1,2,3-triazol-1-yl}methyl)pyridine
• Synonyms: 3-({4-[2-(cyclopentyloxy)phenyl]-1H-1,2,3-triazol-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.617962
• LogD (pH = 7.4): 3.7549841
• Log P: 3.757137
• Molar Refractivity: 103.4147 cm^3
• Polarizability: 36.844856 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.81
• LOG S: -2.64
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5